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Rb4Co2O5

Alexandria ALEX

Alex-ID: agm005656849 · Space group: Cm (#8)

Basic Information

Formula
Rb4Co2O5
Alex-ID
agm005656849
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
264.02
ų
Cell a
6.0962
Å
Cell b
6.0962
Å
Cell c
8.0509
Å
α angle
76.36
°
β angle
76.36
°
γ angle
66.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Co2O5
Rb
4.00 · 36.4%
Co
2.00 · 18.2%
O
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0385
eV/atom
Formation energy
-1.4884
eV/atom
Corrected total energy
-59.2812
eV
Raw total energy
-52.0218
eV

Electronic Structure

Indirect band gap
1.2265
eV
Direct band gap
1.2431
eV
DOS at Fermi level
-0.0019
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

A2B4C5_670_spg8

Decomposition

RbCoO2 Rb3CoO3

Computed at

2023-06-22 08:39:43.071445

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005656849).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005656849
data_agm005656849
_cell_length_a     6.09616
_cell_length_b     6.09616
_cell_length_c     8.05087
_cell_angle_alpha  76.36122
_cell_angle_beta   76.36122
_cell_angle_gamma  66.91920
_cell_volume       264.02311
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Rb1 Rb 0.95443 0.95443 0.07067 1.00000
  Rb2 Rb 0.08332 0.08332 0.52066 1.00000
  Rb3 Rb 0.32051 0.32051 0.10391 1.00000
  Rb4 Rb 0.70202 0.70202 0.84149 1.00000
  Co1 Co 0.42328 0.42328 0.67750 1.00000
  Co2 Co 0.55329 0.55329 0.29536 1.00000
  O1 O 0.21923 0.66407 0.78381 1.00000
  O2 O 0.84129 0.39509 0.19270 1.00000
  O3 O 0.39509 0.84129 0.19270 1.00000
  O4 O 0.66407 0.21923 0.78381 1.00000
  O5 O 0.38654 0.38654 0.46613 1.00000
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